element(s): ['Fe', 'P'] AFLOW prototype label: AB4_oC20_20_a_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.295', '0.48907237', '0.54206897', '0.8270546', '0.318953', '0.3195738', '0.6130011', '0.4830168', '0.78953358', '0.94826365'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'P', 'P'] representative atom coordinates = [[0.8270546 0. 0. ] [0.318953 0.3195738 0.6130011 ] [0.4830168 0.78953358 0.94826365]] spacegroup = 20 cell = [[10.295, 0, 0], [0, 5.035, 0], [0, 0, 5.5806]] ========================================= Step Time Energy fmax BFGS: 0 12:07:09 0.447176 8.410596 BFGS: 1 12:07:09 -5.194638 6.944240 BFGS: 2 12:07:09 -9.560460 6.598264 BFGS: 3 12:07:09 -12.669634 6.333513 BFGS: 4 12:07:09 -15.052696 6.094141 BFGS: 5 12:07:09 -16.979332 5.870129 BFGS: 6 12:07:09 -18.600893 5.659862 BFGS: 7 12:07:09 -20.007323 5.460244 BFGS: 8 12:07:09 -21.249056 5.271373 BFGS: 9 12:07:09 -22.364581 5.091331 BFGS: 10 12:07:09 -23.381250 4.918648 BFGS: 11 12:07:09 -24.318205 4.752266 BFGS: 12 12:07:09 -25.189061 4.591393 BFGS: 13 12:07:09 -26.003770 4.435498 BFGS: 14 12:07:09 -26.769797 4.284239 BFGS: 15 12:07:09 -27.492958 4.138257 BFGS: 16 12:07:09 -28.177955 3.996164 BFGS: 17 12:07:09 -28.828637 3.857862 BFGS: 18 12:07:09 -29.447954 3.723312 BFGS: 19 12:07:09 -30.038395 3.592489 BFGS: 20 12:07:09 -30.602120 3.465389 BFGS: 21 12:07:09 -31.141037 3.342045 BFGS: 22 12:07:09 -31.656811 3.222247 BFGS: 23 12:07:09 -32.150880 3.105871 BFGS: 24 12:07:09 -32.624505 2.992754 BFGS: 25 12:07:09 -33.078793 2.882754 BFGS: 26 12:07:09 -33.514728 2.775684 BFGS: 27 12:07:09 -33.933092 2.671385 BFGS: 28 12:07:09 -34.334364 2.569780 BFGS: 29 12:07:09 -34.719278 2.470727 BFGS: 30 12:07:09 -35.088496 2.378773 BFGS: 31 12:07:09 -35.442623 2.290547 BFGS: 32 12:07:09 -35.781770 2.204900 BFGS: 33 12:07:09 -36.106249 2.121785 BFGS: 34 12:07:09 -36.416560 2.041031 BFGS: 35 12:07:09 -36.713174 1.962552 BFGS: 36 12:07:09 -36.996532 1.886215 BFGS: 37 12:07:09 -37.267058 1.811961 BFGS: 38 12:07:09 -37.525161 1.739778 BFGS: 39 12:07:09 -37.771235 1.669621 BFGS: 40 12:07:09 -38.005674 1.601485 BFGS: 41 12:07:09 -38.228859 1.535281 BFGS: 42 12:07:09 -38.441158 1.470934 BFGS: 43 12:07:09 -38.642924 1.408419 BFGS: 44 12:07:09 -38.834497 1.347671 BFGS: 45 12:07:09 -39.016202 1.288671 BFGS: 46 12:07:09 -39.188354 1.231347 BFGS: 47 12:07:09 -39.351254 1.175652 BFGS: 48 12:07:09 -39.505192 1.121556 BFGS: 49 12:07:09 -39.650449 1.069003 BFGS: 50 12:07:09 -39.787296 1.017960 BFGS: 51 12:07:09 -39.915999 0.968364 BFGS: 52 12:07:09 -40.036816 0.920248 BFGS: 53 12:07:09 -40.150009 0.873553 BFGS: 54 12:07:09 -40.255834 0.828259 BFGS: 55 12:07:09 -40.354546 0.784366 BFGS: 56 12:07:09 -40.446399 0.741851 BFGS: 57 12:07:09 -40.531652 0.700746 BFGS: 58 12:07:09 -40.610567 0.661031 BFGS: 59 12:07:09 -40.683409 0.622706 BFGS: 60 12:07:09 -40.750445 0.585776 BFGS: 61 12:07:09 -40.811946 0.550260 BFGS: 62 12:07:09 -40.868195 0.516159 BFGS: 63 12:07:09 -40.919477 0.483469 BFGS: 64 12:07:09 -40.966079 0.452207 BFGS: 65 12:07:09 -41.008288 0.422302 BFGS: 66 12:07:10 -41.046387 0.393722 BFGS: 67 12:07:10 -41.080655 0.366392 BFGS: 68 12:07:10 -41.111361 0.340262 BFGS: 69 12:07:10 -41.138758 0.315202 BFGS: 70 12:07:10 -41.163082 0.291092 BFGS: 71 12:07:10 -41.184547 0.267791 BFGS: 72 12:07:10 -41.203345 0.245142 BFGS: 73 12:07:10 -41.219646 0.222926 BFGS: 74 12:07:10 -41.233616 0.201028 BFGS: 75 12:07:10 -41.245464 0.179605 BFGS: 76 12:07:10 -41.255593 0.170444 BFGS: 77 12:07:10 -41.264566 0.194194 BFGS: 78 12:07:10 -41.273129 0.216257 BFGS: 79 12:07:10 -41.282231 0.236266 BFGS: 80 12:07:10 -41.292998 0.253759 BFGS: 81 12:07:10 -41.306492 0.268482 BFGS: 82 12:07:10 -41.323515 0.289260 BFGS: 83 12:07:10 -41.344463 0.313198 BFGS: 84 12:07:10 -41.369437 0.338237 BFGS: 85 12:07:10 -41.398321 0.364645 BFGS: 86 12:07:10 -41.430912 0.392869 BFGS: 87 12:07:10 -41.466960 0.423474 BFGS: 88 12:07:10 -41.506002 0.456470 BFGS: 89 12:07:10 -41.546912 0.491645 BFGS: 90 12:07:10 -41.600691 0.531449 BFGS: 91 12:07:10 -41.669512 0.570286 BFGS: 92 12:07:10 -41.739794 0.600337 BFGS: 93 12:07:10 -41.814047 0.625850 BFGS: 94 12:07:10 -41.893823 0.649086 BFGS: 95 12:07:10 -41.979895 0.670814 BFGS: 96 12:07:10 -42.072533 0.691281 BFGS: 97 12:07:10 -42.171600 0.710259 BFGS: 98 12:07:10 -42.276628 0.727339 BFGS: 99 12:07:10 -42.386920 0.742203 BFGS: 100 12:07:10 -42.501610 0.754575 BFGS: 101 12:07:10 -42.619942 0.764155 BFGS: 102 12:07:10 -42.741379 0.770825 BFGS: 103 12:07:10 -42.865691 0.774516 BFGS: 104 12:07:10 -42.993814 0.775804 BFGS: 105 12:07:10 -43.127273 0.777496 BFGS: 106 12:07:10 -43.221332 0.758690 BFGS: 107 12:07:10 -43.320922 0.742140 BFGS: 108 12:07:10 -43.406959 0.719704 BFGS: 109 12:07:10 -43.483353 0.692869 BFGS: 110 12:07:10 -43.567000 0.665440 BFGS: 111 12:07:10 -43.641845 0.633230 BFGS: 112 12:07:10 -43.713463 0.597442 BFGS: 113 12:07:10 -43.784570 0.558561 BFGS: 114 12:07:10 -43.854410 0.516536 BFGS: 115 12:07:10 -43.923522 0.482887 BFGS: 116 12:07:10 -43.992377 0.530760 BFGS: 117 12:07:10 -44.061555 0.579089 BFGS: 118 12:07:10 -44.131723 0.642068 BFGS: 119 12:07:10 -44.203582 0.727535 BFGS: 120 12:07:10 -44.277854 0.812689 BFGS: 121 12:07:10 -44.355197 0.897162 BFGS: 122 12:07:10 -44.436077 0.980481 BFGS: 123 12:07:10 -44.520564 1.061927 BFGS: 124 12:07:10 -44.608135 1.140084 BFGS: 125 12:07:10 -44.693309 1.207994 BFGS: 126 12:07:10 -44.769318 1.256420 BFGS: 127 12:07:10 -44.845677 1.289373 BFGS: 128 12:07:10 -44.927791 1.309231 BFGS: 129 12:07:10 -45.018245 1.317562 BFGS: 130 12:07:10 -45.118158 1.315296 BFGS: 131 12:07:10 -45.227821 1.302774 BFGS: 132 12:07:10 -45.346889 1.280553 BFGS: 133 12:07:10 -45.473934 1.248872 BFGS: 134 12:07:10 -45.606206 1.207932 BFGS: 135 12:07:10 -45.739959 1.158300 BFGS: 136 12:07:10 -45.871181 1.101205 BFGS: 137 12:07:10 -45.996530 1.038265 BFGS: 138 12:07:10 -46.113824 0.971157 BFGS: 139 12:07:10 -46.222025 0.901370 BFGS: 140 12:07:10 -46.316865 0.833233 BFGS: 141 12:07:10 -46.399983 0.767699 BFGS: 142 12:07:10 -46.473596 0.704867 BFGS: 143 12:07:10 -46.539513 0.644714 BFGS: 144 12:07:10 -46.599190 0.587128 BFGS: 145 12:07:10 -46.653789 0.531925 BFGS: 146 12:07:10 -46.704223 0.478917 BFGS: 147 12:07:10 -46.751207 0.427952 BFGS: 148 12:07:10 -46.795287 0.448177 BFGS: 149 12:07:10 -46.836883 0.484793 BFGS: 150 12:07:10 -46.876317 0.520954 BFGS: 151 12:07:10 -46.913844 0.556506 BFGS: 152 12:07:10 -46.949680 0.591262 BFGS: 153 12:07:10 -46.984030 0.624986 BFGS: 154 12:07:10 -47.017120 0.657397 BFGS: 155 12:07:10 -47.049220 0.688124 BFGS: 156 12:07:11 -47.080684 0.716741 BFGS: 157 12:07:11 -47.111972 0.742703 BFGS: 158 12:07:11 -47.143727 0.765230 BFGS: 159 12:07:11 -47.176892 0.783182 BFGS: 160 12:07:11 -47.209309 0.793327 BFGS: 161 12:07:11 -47.238757 0.794656 BFGS: 162 12:07:11 -47.266863 0.788451 BFGS: 163 12:07:11 -47.294668 0.775494 BFGS: 164 12:07:11 -47.322894 0.756211 BFGS: 165 12:07:11 -47.351986 0.731012 BFGS: 166 12:07:11 -47.382027 0.700400 BFGS: 167 12:07:11 -47.412651 0.665239 BFGS: 168 12:07:11 -47.443088 0.626814 BFGS: 169 12:07:11 -47.472445 0.586708 BFGS: 170 12:07:11 -47.500057 0.546294 BFGS: 171 12:07:11 -47.525665 0.506445 BFGS: 172 12:07:11 -47.549347 0.467543 BFGS: 173 12:07:11 -47.571339 0.429707 BFGS: 174 12:07:11 -47.591910 0.392873 BFGS: 175 12:07:11 -47.611308 0.356911 BFGS: 176 12:07:11 -47.629747 0.321698 BFGS: 177 12:07:11 -47.647404 0.287118 BFGS: 178 12:07:11 -47.664434 0.285456 BFGS: 179 12:07:11 -47.680966 0.296387 BFGS: 180 12:07:11 -47.697126 0.305396 BFGS: 181 12:07:11 -47.713038 0.312421 BFGS: 182 12:07:11 -47.728826 0.317440 BFGS: 183 12:07:11 -47.744614 0.320397 BFGS: 184 12:07:11 -47.760535 0.321198 BFGS: 185 12:07:11 -47.776709 0.319811 BFGS: 186 12:07:11 -47.793243 0.316151 BFGS: 187 12:07:11 -47.810218 0.310209 BFGS: 188 12:07:11 -47.827678 0.301912 BFGS: 189 12:07:11 -47.845620 0.291235 BFGS: 190 12:07:11 -47.864003 0.278164 BFGS: 191 12:07:11 -47.882731 0.262629 BFGS: 192 12:07:11 -47.901668 0.244542 BFGS: 193 12:07:11 -47.919341 0.225232 BFGS: 194 12:07:11 -47.935427 0.205239 BFGS: 195 12:07:11 -47.950066 0.188172 BFGS: 196 12:07:11 -47.963320 0.176292 BFGS: 197 12:07:11 -47.975191 0.160817 BFGS: 198 12:07:11 -47.985623 0.141562 BFGS: 199 12:07:11 -47.994499 0.118433 BFGS: 200 12:07:11 -48.001648 0.091489 BFGS: 201 12:07:11 -48.006828 0.061065 BFGS: 202 12:07:11 -48.009531 0.064823 BFGS: 203 12:07:11 -48.010602 0.068127 BFGS: 204 12:07:11 -48.012713 0.064276 BFGS: 205 12:07:11 -48.013583 0.053996 BFGS: 206 12:07:11 -48.014368 0.040132 BFGS: 207 12:07:11 -48.015138 0.041829 BFGS: 208 12:07:11 -48.015913 0.047865 BFGS: 209 12:07:11 -48.016361 0.046320 BFGS: 210 12:07:11 -48.016549 0.041980 BFGS: 211 12:07:11 -48.016681 0.038528 BFGS: 212 12:07:11 -48.016888 0.034210 BFGS: 213 12:07:11 -48.017120 0.033585 BFGS: 214 12:07:11 -48.017793 0.032344 BFGS: 215 12:07:11 -48.017933 0.032323 BFGS: 216 12:07:12 -48.018386 0.025374 BFGS: 217 12:07:12 -48.018533 0.021790 BFGS: 218 12:07:12 -48.018666 0.017678 BFGS: 219 12:07:12 -48.018710 0.019386 BFGS: 220 12:07:12 -48.018734 0.018721 BFGS: 221 12:07:12 -48.018749 0.017029 BFGS: 222 12:07:12 -48.018777 0.013759 BFGS: 223 12:07:12 -48.018825 0.014210 BFGS: 224 12:07:12 -48.018902 0.015701 BFGS: 225 12:07:12 -48.018982 0.013619 BFGS: 226 12:07:12 -48.019027 0.007614 BFGS: 227 12:07:12 -48.019040 0.002487 BFGS: 228 12:07:12 -48.019043 0.000856 BFGS: 229 12:07:12 -48.019044 0.000289 BFGS: 230 12:07:12 -48.019044 0.000122 BFGS: 231 12:07:12 -48.019044 0.000024 BFGS: 232 12:07:12 -48.019044 0.000010 BFGS: 233 12:07:12 -48.019044 0.000004 BFGS: 234 12:07:12 -48.019044 0.000001 BFGS: 235 12:07:12 -48.019044 0.000000 BFGS: 236 12:07:12 -48.019044 0.000000 BFGS: 237 12:07:12 -48.019044 0.000000 BFGS: 238 12:07:12 -48.019044 0.000000 Minimization converged after 238 steps. Maximum force component: 8.093537548492515e-09 eV/Angstrom Maximum stress component: 1.24499455430524e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[8.78457400e-01 0.00000000e+00 0.00000000e+00] [1.21542600e-01 0.00000000e+00 5.00000000e-01] [3.78457400e-01 5.00000000e-01 0.00000000e+00] [6.21542600e-01 5.00000000e-01 5.00000000e-01] [2.47327796e-01 5.00000000e-01 7.37864958e-01] [7.52672204e-01 5.00000000e-01 2.37864958e-01] [7.52672204e-01 5.00000000e-01 7.62135042e-01] [2.47327796e-01 5.00000000e-01 2.62135042e-01] [7.47327796e-01 1.20482735e-10 7.37864958e-01] [2.52672204e-01 1.00000000e+00 2.37864958e-01] [2.52672204e-01 1.20482735e-10 7.62135042e-01] [7.47327796e-01 1.00000000e+00 2.62135042e-01] [5.12105537e-01 7.56434711e-01 1.00000000e+00] [4.87894463e-01 2.43565289e-01 5.00000000e-01] [4.87894463e-01 7.56434711e-01 5.00000000e-01] [5.12105537e-01 2.43565289e-01 5.70586003e-11] [1.21055372e-02 2.56434711e-01 1.00000000e+00] [9.87894463e-01 7.43565289e-01 5.00000000e-01] [9.87894463e-01 2.56434711e-01 5.00000000e-01] [1.21055372e-02 7.43565289e-01 5.70586003e-11]] cellpar = Cell([9.722896461452393, 6.813753076828248, 6.779275203813846]) forces = [[-8.09353755e-09 0.00000000e+00 0.00000000e+00] [ 8.09353755e-09 0.00000000e+00 2.50683055e-31] [-8.09353755e-09 0.00000000e+00 0.00000000e+00] [ 8.09353755e-09 0.00000000e+00 2.50683055e-31] [ 4.60741342e-09 -1.69880619e-09 -3.29784393e-09] [-4.60741342e-09 1.69880619e-09 -3.29784393e-09] [-4.60741342e-09 -1.69880619e-09 3.29784393e-09] [ 4.60741342e-09 1.69880619e-09 3.29784393e-09] [ 4.60741342e-09 -1.69880619e-09 -3.29784393e-09] [-4.60741342e-09 1.69880619e-09 -3.29784393e-09] [-4.60741342e-09 -1.69880619e-09 3.29784393e-09] [ 4.60741342e-09 1.69880619e-09 3.29784393e-09] [-6.89102559e-10 1.46486944e-09 2.69340409e-09] [ 6.89102559e-10 -1.46486944e-09 2.69340409e-09] [ 6.89102559e-10 1.46486944e-09 -2.69340409e-09] [-6.89102559e-10 -1.46486944e-09 -2.69340409e-09] [-6.89102559e-10 1.46486944e-09 2.69340409e-09] [ 6.89102559e-10 -1.46486944e-09 2.69340409e-09] [ 6.89102559e-10 1.46486944e-09 -2.69340409e-09] [-6.89102559e-10 -1.46486944e-09 -2.69340409e-09]] stress = [-7.18556287e-11 -6.53964771e-12 -1.24499455e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.400952181712076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB4_oC20_20_a_2c, while relaxed is AB4_oC20_63_c_fg. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.